Gaussian 09 GINC-KIMIK2063 CBGUSER 000229181 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.21229999999986 0 1 AuxInfo=1/0/N:12,9,10,11,16,17,14,15,8,18,13,7,6,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:37SO1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s4s7;s7;s7;s7;s8;s1;s13;s13;s14;s15;s6s16s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21393.inp" -scrdir="/scratch/" chk=000229181.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 2 3 5 13 5 8 31 18 36 37 8 9 10 11 12 19 20 21 22 23 24 25 26 27 28 29 30 14 15 16 32 17 33 18 34 18 35 1.444 1.4547 1.7464 1.7043 1.3681 1.3028 1.029 1.3925 1.0054 1.0055 1.541 1.5401 1.5394 1.5404 1.5015 1.0949 1.0965 1.094 1.0934 1.0963 1.0972 1.0942 1.0959 1.0949 1.098 1.0994 1.099 1.4036 1.4039 1.3887 1.0977 1.3874 1.0984 1.4178 1.0854 1.4191 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 5 5 1 1 4 18 18 36 8 8 8 9 9 10 4 4 7 7 7 7 19 19 20 7 7 7 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 5 13 5 13 13 8 4 31 31 36 37 37 9 10 11 10 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 118.6255 109.1343 110.9144 101.2188 110.3855 105.336 122.8553 112.4936 121.1462 121.1295 119.8995 119.9078 115.4127 108.2396 111.8337 108.2962 108.9119 110.6149 108.949 117.5057 125.0392 117.455 111.0974 111.0368 112.2607 107.4087 107.3377 107.4682 111.356 111.3472 111.2274 107.9271 107.7834 107.0009 112.19 111.0639 111.0532 107.4885 107.3107 107.5108 112.623 111.1517 111.3586 106.7474 106.6425 108.0423 120.3391 119.9977 119.6632 120.7935 119.6481 119.5582 120.8477 119.5203 119.6302 119.278 120.2052 120.5142 119.2454 120.2659 120.4859 119.9295 119.8597 120.1676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 3 3 13 13 2 2 3 3 5 5 8 8 5 5 36 36 37 37 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 7 7 7 1 1 15 15 1 1 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 13 13 13 13 13 13 5 5 8 8 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 31 4 31 4 31 14 15 14 15 14 15 1 31 7 12 16 17 16 17 4 12 4 12 4 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 6 17 6 17 6 16 6 16 58.1342 -96.559 -176.0068 29.3 -61.0061 144.3007 -39.6549 140.3661 -173.2178 6.8031 78.2926 -101.6864 -168.0756 -13.3777 -177.4405 2.6955 14.0166 -168.3686 168.4156 -13.9696 -119.8018 60.0728 0.1762 -179.9493 120.237 -59.8885 177.8417 58.3719 -61.9555 56.0495 -63.4203 176.2523 -63.661 176.8691 56.5417 -179.8647 59.6269 -59.6206 -60.2816 179.21 59.9625 60.4575 -60.0509 -179.2984 62.1052 -58.2187 -177.8057 -56.3577 -176.6815 63.7314 -176.046 63.6302 -55.9569 179.5422 -60.7248 59.7984 -0.3219 119.4111 -120.0657 179.3752 -0.4465 -0.6457 179.5326 -179.3369 0.1773 0.6839 -179.8019 0.4995 179.9201 -179.6787 -0.258 -0.5733 -179.9637 179.913 0.5227 177.2201 -0.3872 -2.1987 -179.8061 -177.1852 0.4238 2.2038 179.8128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 194 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56379 LenC2= 10101 LenP2D= 31814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.71D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00242 0.00247 0.00412 0.00564 0.00640 0.00753 0.01510 0.01661 0.01790 0.01807 0.01848 0.01869 0.01937 0.02016 0.02043 0.02109 0.02137 0.02160 0.02192 0.02471 0.04850 0.04970 0.05304 0.05391 0.05431 0.05488 0.05565 0.05581 0.05611 0.05755 0.07071 0.07299 0.08591 0.10708 0.11402 0.12837 0.13574 0.14964 0.15550 0.15800 0.15947 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16008 0.16021 0.16043 0.16097 0.16268 0.16415 0.16953 0.18354 0.19109 0.22005 0.23032 0.24117 0.24664 0.24994 0.25003 0.25195 0.26096 0.27845 0.28132 0.28594 0.28631 0.28794 0.31062 0.32515 0.33778 0.33846 0.33864 0.33935 0.33960 0.34034 0.34085 0.34121 0.34192 0.34260 0.34304 0.34406 0.34423 0.35224 0.35346 0.36097 0.40145 0.41150 0.42573 0.44099 0.44633 0.45931 0.46266 0.46745 0.47041 0.47321 0.52841 0.53433 0.69970 0.95984 RFO step: Lambda=-4.94303987D-07. 1 2 3 0.00162697 0.00000115 0.00000000 0.00000208 0.00000196 0.00000196 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.07594 3.08207 3.68634 3.50262 2.61260 2.49267 1.97816 2.62594 1.91982 1.91988 2.90420 2.94765 2.92677 2.94610 2.87347 2.08963 2.08804 2.08880 2.09053 2.08528 2.08483 2.08918 2.08846 2.08999 2.07825 2.09322 2.09912 2.65842 2.65883 2.65503 2.06824 2.65404 2.06864 2.70023 2.07120 2.70175 2.07125 2.13006 1.94215 1.89311 1.75855 1.91963 1.78798 2.09531 1.93199 1.79808 2.06671 2.11073 2.11074 2.06158 1.89984 1.94035 1.90752 1.90075 1.91041 1.90479 2.05908 2.12203 2.10195 1.91329 1.93186 1.96002 1.88757 1.87896 1.88999 1.91303 1.93878 1.93803 1.89870 1.89989 1.87436 1.95853 1.93273 1.91534 1.88860 1.87865 1.88782 1.95855 1.92764 1.94203 1.89277 1.87429 1.86503 2.07148 2.06742 2.14406 2.06696 2.09563 2.12046 2.06812 2.09802 2.11684 2.10417 2.08886 2.09016 2.10301 2.09023 2.08993 2.10211 2.10103 2.08004 0.61177 -1.61439 2.89483 0.66866 -1.40800 2.64902 -0.34756 2.77200 -2.71739 0.40217 1.70740 -1.45622 -2.76931 -0.69987 -3.09708 0.02755 0.00627 -3.13020 3.13001 -0.00646 -2.11272 1.04563 -0.01900 3.13935 2.08473 -1.04010 -3.12097 1.08147 -1.03316 1.04413 -1.03662 3.13194 -1.03704 -3.11779 1.05077 -3.11989 1.06455 -1.02014 -1.02671 -3.12546 1.07304 1.05796 -1.04079 -3.12548 1.03244 -1.08000 3.12027 -1.04675 3.12399 1.04108 -3.12542 1.04532 -1.03759 -3.11156 -0.99735 1.07097 0.01266 2.12687 -2.08800 3.11764 -0.00703 -0.00089 -3.12557 -3.11700 0.00357 0.00159 3.12216 0.00255 -3.13878 3.12697 -0.01436 -0.00392 3.13518 -3.12426 0.01484 -3.14140 -0.00487 -0.00007 3.13646 -3.14108 0.00557 0.00300 -3.13353 0.00019 0.00004 0.00013 0.00004 -0.00015 -0.00023 0.00012 0.00008 0.00005 0.00005 0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00004 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00005 -0.00001 0.00004 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00005 0.00013 -0.00009 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00009 -0.00011 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00025 0.00017 -0.00018 0.00072 -0.00054 -0.00010 0.00016 0.00007 -0.00005 -0.00005 -0.00007 -0.00002 -0.00013 -0.00004 -0.00008 -0.00007 -0.00002 -0.00004 -0.00007 0.00001 0.00000 -0.00004 -0.00004 -0.00007 0.00002 -0.00005 -0.00005 -0.00013 -0.00020 0.00010 -0.00001 0.00010 -0.00001 0.00001 -0.00006 0.00001 -0.00006 -0.00010 -0.00002 0.00005 0.00009 -0.00007 0.00008 0.00070 -0.00008 -0.00017 -0.00023 0.00000 0.00000 -0.00005 -0.00021 -0.00004 0.00010 0.00005 0.00005 0.00004 0.00009 -0.00021 0.00012 0.00016 -0.00011 0.00002 0.00002 0.00004 -0.00013 0.00014 -0.00001 0.00001 -0.00007 -0.00004 -0.00004 0.00006 -0.00003 0.00007 -0.00011 -0.00001 0.00003 0.00014 0.00007 -0.00001 -0.00017 -0.00012 0.00008 -0.00016 -0.00023 0.00038 -0.00019 0.00021 -0.00002 -0.00018 0.00014 0.00004 -0.00008 0.00008 0.00000 -0.00007 0.00006 0.00001 -0.00009 -0.00006 0.00015 0.00012 0.00056 0.00004 0.00049 0.00002 0.00046 -0.00079 -0.00078 -0.00064 -0.00062 -0.00075 -0.00074 -0.00032 -0.00078 -0.00056 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0.00031 -0.00015 0.00003 -0.00016 -0.00032 0.00014 -0.00002 0.00037 -0.00007 0.00019 -0.00026 -0.00036 0.00009 -0.00019 0.00025 0.00037 0.00011 0.00162 0.00099 -0.00091 -0.00036 0.00034 0.00017 0.00004 0.00004 0.00004 -0.00005 -0.00009 -0.00011 0.00003 -0.00002 0.00007 0.00006 0.00002 0.00009 0.00003 0.00003 0.00004 -0.00001 0.00006 0.00001 0.00003 -0.00007 -0.00013 0.00014 -0.00002 0.00015 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00007 -0.00015 -0.00008 0.00032 -0.00014 -0.00002 0.00074 -0.00001 -0.00091 -0.00036 0.00002 0.00002 -0.00003 -0.00057 -0.00001 0.00024 0.00013 0.00007 0.00013 0.00039 -0.00058 0.00018 0.00009 -0.00008 -0.00004 0.00001 0.00008 -0.00005 0.00013 0.00002 0.00014 -0.00014 -0.00006 -0.00010 0.00015 0.00001 0.00004 -0.00010 -0.00007 -0.00003 0.00020 0.00007 -0.00009 -0.00004 -0.00012 -0.00003 -0.00012 -0.00026 0.00037 -0.00020 0.00018 0.00000 -0.00020 0.00009 0.00011 -0.00007 0.00010 -0.00003 -0.00005 0.00009 -0.00004 -0.00009 -0.00007 0.00015 -0.00066 0.00037 -0.00044 0.00060 -0.00049 0.00055 -0.00054 -0.00068 -0.00045 -0.00060 -0.00076 -0.00090 -0.00026 -0.00176 0.00031 -0.00080 -0.00076 -0.00031 0.00021 0.00065 -0.00115 -0.00005 -0.00137 -0.00026 -0.00105 0.00006 0.00175 0.00174 0.00189 0.00203 0.00201 0.00217 0.00175 0.00173 0.00189 0.00005 0.00013 0.00014 -0.00058 -0.00050 -0.00048 -0.00034 -0.00026 -0.00024 -0.00064 -0.00062 -0.00062 -0.00014 -0.00012 -0.00011 -0.00042 -0.00039 -0.00039 0.00196 0.00210 0.00205 0.00083 0.00096 0.00091 -0.00036 0.00010 -0.00020 0.00026 0.00041 0.00002 0.00025 -0.00014 0.00011 0.00035 -0.00035 -0.00012 -0.00022 -0.00040 0.00017 0.00000 0.00034 -0.00009 0.00011 -0.00032 -0.00029 0.00015 -0.00011 0.00032 3.07631 3.08218 3.68796 3.50361 2.61169 2.49232 1.97850 2.62611 1.91986 1.91992 2.90424 2.94761 2.92668 2.94599 2.87351 2.08961 2.08812 2.08886 2.09055 2.08537 2.08486 2.08921 2.08850 2.08998 2.07831 2.09323 2.09915 2.65835 2.65870 2.65517 2.06822 2.65418 2.06862 2.70024 2.07118 2.70175 2.07123 2.13014 1.94200 1.89303 1.75887 1.91949 1.78795 2.09605 1.93198 1.79717 2.06635 2.11076 2.11076 2.06155 1.89927 1.94034 1.90776 1.90088 1.91049 1.90493 2.05947 2.12145 2.10213 1.91338 1.93177 1.95997 1.88758 1.87905 1.88993 1.91315 1.93880 1.93817 1.89856 1.89983 1.87426 1.95868 1.93274 1.91538 1.88850 1.87857 1.88779 1.95875 1.92771 1.94194 1.89273 1.87417 1.86500 2.07136 2.06717 2.14443 2.06677 2.09582 2.12047 2.06792 2.09811 2.11695 2.10409 2.08896 2.09013 2.10296 2.09033 2.08989 2.10203 2.10096 2.08019 0.61111 -1.61402 2.89438 0.66926 -1.40849 2.64957 -0.34811 2.77131 -2.71784 0.40158 1.70665 -1.45712 -2.76957 -0.70163 -3.09676 0.02676 0.00551 -3.13052 3.13022 -0.00582 -2.11387 1.04559 -0.02037 3.13909 2.08369 -1.04004 -3.11921 1.08320 -1.03127 1.04616 -1.03461 3.13411 -1.03529 -3.11605 1.05266 -3.11984 1.06468 -1.01999 -1.02729 -3.12596 1.07256 1.05762 -1.04105 -3.12572 1.03180 -1.08063 3.11966 -1.04689 3.12387 1.04097 -3.12584 1.04492 -1.03798 -3.10959 -0.99525 1.07301 0.01349 2.12783 -2.08709 3.11729 -0.00693 -0.00109 -3.12531 -3.11659 0.00359 0.00184 3.12202 0.00266 -3.13843 3.12662 -0.01447 -0.00415 3.13478 -3.12409 0.01484 -3.14105 -0.00496 0.00004 3.13613 -3.14137 0.00572 0.00289 -3.13321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000037 0.005143 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.392219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 2 3 5 13 5 8 31 18 36 37 8 9 10 11 12 19 20 21 22 23 24 25 26 27 28 29 30 14 15 16 32 17 33 18 34 18 35 1.6277 1.631 1.9507 1.8535 1.3825 1.3191 1.0468 1.3896 1.0159 1.016 1.5368 1.5598 1.5488 1.559 1.5206 1.1058 1.1049 1.1053 1.1063 1.1035 1.1032 1.1055 1.1052 1.106 1.0998 1.1077 1.1108 1.4068 1.407 1.405 1.0945 1.4045 1.0947 1.4289 1.096 1.4297 1.0961 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 5 5 1 1 4 18 18 36 8 8 8 9 9 10 4 4 7 7 7 7 19 19 20 7 7 7 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 6 6 16 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 5 13 5 13 13 8 4 31 31 36 37 37 9 10 11 10 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 15 15 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 122.0436 111.2771 108.4672 100.7574 109.9866 102.4436 120.0522 110.6948 103.0225 118.4135 120.936 120.9365 118.1199 108.8526 111.1739 109.2927 108.905 109.4586 109.1366 117.9767 121.5832 120.4329 109.6236 110.6873 112.3006 108.1497 107.6567 108.2882 109.6083 111.084 111.0411 108.7875 108.8554 107.3927 112.2157 110.7371 109.741 108.209 107.6384 108.1642 112.2168 110.4454 111.2699 108.4477 107.3889 106.8582 118.6871 118.4547 122.8454 118.4283 120.0708 121.4936 118.4947 120.2078 121.2862 120.5598 119.683 119.7572 120.4938 119.7616 119.7444 120.4422 120.3799 119.1773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2 2 3 3 13 13 2 2 3 3 5 5 8 8 5 5 36 36 37 37 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 4 4 4 7 7 7 1 1 15 15 1 1 14 14 13 13 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 13 13 13 13 13 13 5 5 8 8 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 31 4 31 4 31 14 15 14 15 14 15 1 31 7 12 16 17 16 17 4 12 4 12 4 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 6 17 6 17 6 16 6 35.0518 -92.4979 165.8613 38.3116 -80.6725 151.7778 -19.9139 158.8238 -155.6949 23.0428 97.8271 -83.4352 -158.6698 -40.0994 -177.4495 1.5787 0.3591 -179.3475 179.3363 -0.3703 -121.0498 59.9104 -1.0885 179.8717 119.4465 -59.5933 -178.8182 61.9635 -59.1956 59.8243 -59.394 179.4469 -59.4178 -178.6362 60.2048 -178.7563 60.9942 -58.4495 -58.8261 -179.0756 61.4807 60.6166 -59.6329 -179.0766 59.1546 -61.8797 178.7785 -59.9742 178.9915 59.6498 -179.0733 59.8924 -59.4494 -178.2791 -57.1439 61.3619 0.7254 121.8607 -119.6335 178.6278 -0.403 -0.0512 -179.082 -178.5911 0.2046 0.0909 178.8865 0.1459 -179.8388 179.1622 -0.8225 -0.2248 179.6325 -179.0069 0.8504 -179.9889 -0.2788 -0.0042 179.7059 -179.9706 0.3191 0.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.21229999999986 AuxInfo=1/0/N:12,9,10,11,16,17,14,15,8,18,13,7,6,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:37SO1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s4s7;s7;s7;s7;s8;s1;s13;s13;s14;s15;s6s16s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443974 0.000000 1.454697 2.492764 0.000000 2.598107 3.027075 3.708066 0.000000 1.746450 2.605452 2.480885 1.368141 0.000000 5.896944 6.558868 6.545072 6.446300 6.571333 0.000000 4.984359 5.110292 6.141109 2.434410 3.731932 7.546277 0.000000 3.844637 4.184760 4.819916 1.302756 2.345828 7.373775 1.541042 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4.887412 5.834265 4.770312 4.547203 5.159188 5.096295 6.107340 3.684377 2.589559 2.268613 0.000000 2.924795 2.633219 4.412644 3.653675 3.887045 4.628185 5.244670 4.847220 6.291029 4.280122 6.231064 6.132359 2.172520 1.094466 3.452889 2.185962 3.934538 3.462475 6.840640 5.989362 7.119142 5.057279 3.716742 3.761839 7.065478 5.882901 6.784343 7.014949 6.288247 6.365399 4.781426 0.000000 2.921979 4.411414 2.693380 4.658352 3.609383 4.625736 6.989334 5.767669 8.172130 6.927056 7.602455 6.152772 2.174354 3.454006 1.094679 3.933522 2.183491 3.461073 9.069693 8.064411 8.507481 7.972138 6.299752 6.750594 7.942921 7.040090 8.559834 7.208500 5.632481 6.212336 4.071033 4.341695 0.000000 4.981750 5.072548 6.206107 5.605244 5.800311 2.688275 6.920706 6.694057 8.184637 5.830543 7.491750 7.960502 3.412369 2.168038 3.935278 1.096033 3.459393 2.190354 8.580673 8.094129 9.037692 6.384949 4.942778 5.641565 8.392523 6.847108 7.921369 8.785081 7.897827 8.397272 6.788176 2.519598 5.029526 0.000000 4.978987 6.189924 5.119867 6.309559 5.616125 2.687640 8.328142 7.391151 9.712864 7.989276 8.672219 7.975615 3.413309 3.936554 2.168433 3.459195 1.096059 2.190962 10.454048 9.738016 10.172782 8.886213 7.103189 7.963730 9.147566 7.869483 9.494785 8.940636 7.382761 8.280148 6.303991 5.030554 2.517103 4.366778 0.000000 6.624560 7.120910 7.493647 7.389177 7.349391 1.015926 8.775549 8.434773 10.184148 7.855906 9.054904 9.513581 4.793109 4.057124 4.556115 2.660381 3.372348 2.101079 10.602291 10.230567 10.941564 8.404402 6.840800 7.855867 9.859614 8.206888 9.521966 10.340799 9.199404 10.024070 8.309627 4.789804 5.520969 2.468435 3.701023 0.000000 6.623070 7.464661 7.157954 7.611493 7.291178 1.015957 9.249700 8.662938 10.705673 8.579397 9.464999 9.517577 4.792784 4.556793 4.055820 3.372184 2.659679 2.101110 11.252459 10.786262 11.331231 9.266168 7.561023 8.620281 10.122991 8.563841 10.078844 10.392782 9.025996 9.984099 8.155087 5.522937 4.786299 3.701646 2.467005 1.742758 0.000000 0.5421916 0.1992793 0.1701281 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 221 221 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56379 LenC2= 9879 LenP2D= 30780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.25D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1179.39080692958 -1179.31594021360 0.074866715974 -1179.81526437713 -0.499324163525 -1179.88275465523 -0.067490278105 -1180.05657099118 -0.173816335951 -1180.07583378332 -0.019262792136 -1180.07887617172 -0.003042388400 -1180.07922058218 -0.000344410465 -1180.07926102502 -0.000040442837 -1180.07926322955 -0.000002204532 -1180.07905345463 0.000209774928 -1180.07905384476 -0.000000390137 -1180.07905371565 0.000000129117 -1180.07905413430 -0.000000418650 -1180.07905414136 -0.000000007067 -1180.07905414224 -0.000000000881 -1180.07905414251 -0.000000000263 -1180.07905414250 0.000000000010 -1180.07905414253 -0.000000000035 -1180.07905414 19 1.177037496720e+03 -5.833820299884e+03 1.944180833517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01288760e-01 2.59620473e+00 7.46978427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026997695 0.082552771 0.060818007 0.046493907 -0.037481302 -0.179476503 -0.071141467 -0.125480106 0.103178042 -0.003793151 0.009116149 -0.005285390 0.038176039 0.017535995 0.016898984 0.001523597 -0.007365502 -0.003084396 -0.005656903 -0.002609289 -0.001761150 0.006087146 0.010958859 -0.006652886 0.003106683 -0.001214432 -0.002755663 -0.004844701 -0.003645811 -0.000317583 0.000646449 0.002654846 0.002418111 0.001820494 -0.004029365 0.006398194 -0.033168315 0.053880652 0.002590425 0.013773703 -0.002085944 -0.012724583 -0.000403156 -0.016283854 0.011844596 -0.003201500 -0.001556200 0.003075174 0.001465114 0.004151723 -0.004510353 -0.007063533 0.013485392 0.003628535 0.002423927 0.006696653 -0.002570998 -0.002337299 -0.003797880 -0.003968474 0.005430554 -0.002361112 0.004499227 0.006055721 0.006401904 -0.002049694 -0.004198454 0.000966665 0.003298972 -0.000765026 -0.003896594 -0.002830850 0.005374364 -0.002217951 0.004749228 -0.005774933 0.001392908 0.002554232 0.003100429 0.005385469 -0.004147202 0.000369459 0.001049433 -0.000924557 -0.002896131 -0.001837355 0.005603038 0.000131426 -0.007093499 -0.000575009 -0.008555524 -0.006726859 0.000925782 -0.001880958 -0.001186047 0.001545626 0.001573571 0.000409731 -0.001754089 0.000910348 0.005315633 -0.003695691 -0.005111866 0.000690186 0.003873064 0.003805929 0.008810020 -0.007446400 -0.008473638 -0.000585887 0.008632231 0.179476503 0.028029960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.15281841664 -1180.15285668920 -0.000038272561 -1180.15284917313 0.000007516074 -1180.15285735260 -0.000008179473 -1180.15285768296 -0.000000330362 -1180.15285771045 -0.000000027487 -1180.15285772204 -0.000000011592 -1180.15285772456 -0.000000002523 -1180.15285772471 -0.000000000146 -1180.15285772466 0.000000000050 -1180.15285772 10 1.175223965784e+03 -5.700369781896e+03 1.879031980446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.281686 -18.756314 -18.753896 -14.050595 -14.029363 -14.028627 -9.974433 -9.945336 -9.943599 -9.928629 -9.927796 -9.921591 -9.920484 -9.919751 -9.905414 -9.885975 -9.885296 -9.871436 -7.873335 -5.893307 -5.891303 -5.890433 -0.963689 -0.916952 -0.868475 -0.862961 -0.788334 -0.768435 -0.714237 -0.696849 -0.695855 -0.661858 -0.621484 -0.617222 -0.605336 -0.579014 -0.557285 -0.541864 -0.499835 -0.496379 -0.493591 -0.463043 -0.436380 -0.428200 -0.414814 -0.409245 -0.406798 -0.400943 -0.394426 -0.385038 -0.379449 -0.377099 -0.363234 -0.360787 -0.355031 -0.338677 -0.330735 -0.326221 -0.322837 -0.314227 -0.301462 -0.293945 -0.287641 -0.284056 -0.252569 -0.244366 -0.239653 -0.231526 -0.229448 -0.219571 -0.198582 -0.193905 -0.089095 -0.059758 -0.052388 -0.030900 -0.007183 0.020168 0.027264 0.045169 0.056995 0.081150 0.088983 0.091848 0.099822 0.107732 0.115768 0.117873 0.119564 0.134437 0.141597 0.145755 0.147344 0.149721 0.153206 0.162740 0.165635 0.172403 0.174387 0.180743 0.189139 0.193863 0.206846 0.208931 0.213175 0.223982 0.234314 0.237672 0.260613 0.264032 0.267947 0.272119 0.289579 0.294967 0.296428 0.307672 0.312380 0.322140 0.326465 0.331942 0.334795 0.339716 0.360008 0.367275 0.371440 0.376984 0.383555 0.384498 0.390152 0.393767 0.404153 0.408259 0.412998 0.417646 0.427374 0.430131 0.438798 0.452172 0.458973 0.474693 0.476626 0.486925 0.493142 0.500328 0.514647 0.521908 0.536206 0.552752 0.582906 0.605602 0.610968 0.615886 0.622964 0.641815 0.646006 0.655908 0.667185 0.679737 0.708026 0.719731 0.738516 0.761004 0.782298 0.792673 0.800812 0.823643 0.835080 0.856873 0.887531 0.893876 0.899326 0.918117 0.942766 0.950256 0.956847 0.963571 0.988628 1.006595 1.018893 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22731 0.97851 1.00425 1.15027 0.58751 1.79757 1.79702 1.79571 0.20979 0.20876 0.20859 0.69867 0.70351 0.69084 0.50949 0.41526 0.31931 1.13288 0.85888 0.98155 1.01520 1.18641 1.23053 0.83908 0.48049 0.50204 0.29678 1.13286 0.85890 0.97945 1.01428 1.18361 0.96851 1.10855 0.48575 0.36619 0.45173 1.15982 0.83021 0.89209 0.75583 0.95256 0.92776 1.01137 0.06446 0.12848 0.24395 1.15979 0.83049 0.86232 0.90856 0.96275 0.95481 0.98128 0.26479 0.18492 0.39068 1.15902 0.83141 0.81156 0.75807 1.06682 1.03826 1.05140 0.34643 0.30620 0.31851 1.17440 0.81398 0.72888 0.49409 0.85908 0.84461 0.85678 0.00025 0.02331 0.00726 1.17448 0.81405 0.76651 0.37669 0.83609 0.84517 0.83981 -0.02523 0.12422 0.14988 1.17428 0.81427 0.72546 0.70006 0.87358 0.91382 0.90919 0.16569 0.20870 0.20888 1.17426 0.81424 0.72625 0.70443 0.90865 0.90926 0.88458 0.16802 0.22512 0.18969 1.17428 0.81427 0.72544 0.69925 0.91758 0.88378 0.89480 0.23516 0.17459 0.17506 1.17418 0.81433 0.72227 0.71508 0.93165 0.90836 0.89700 0.24782 0.19877 0.18155 1.17437 0.81398 0.74496 0.57656 0.83540 0.83730 0.92662 0.08692 0.03638 0.04539 1.17440 0.81405 0.75747 0.53741 0.86239 0.85186 0.89358 0.14501 0.00126 0.16650 1.17440 0.81406 0.75690 0.53561 0.83547 0.89483 0.87919 0.05885 0.13968 0.12310 1.17431 0.81417 0.74557 0.53654 0.86089 0.89389 0.87945 0.14496 0.20861 0.13135 1.17432 0.81418 0.74583 0.53596 0.87959 0.86937 0.88447 0.21325 0.11405 0.15626 1.17447 0.81412 0.77346 0.30619 0.81737 0.83263 0.89786 0.01764 -0.02521 -0.12146 0.51014 0.27461 0.51021 0.25873 0.51309 0.28112 0.51134 0.29401 0.51000 0.26781 0.50905 0.25520 0.51298 0.28149 0.51048 0.26333 0.51017 0.27451 0.51112 0.24872 0.50334 0.24299 0.50476 0.26392 0.48675 0.21479 0.50678 0.21398 0.50789 0.21511 0.51360 0.25682 0.51363 0.25726 0.49416 0.19201 0.49419 0.19225 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.956554 -0.523838 -0.549820 0.033473 -0.500374 -0.687694 0.197348 0.098324 -0.693945 -0.704497 -0.694202 -0.791000 -0.077891 -0.203923 -0.212099 -0.389761 -0.387267 0.512923 0.215257 0.231062 0.205791 0.194651 0.222197 0.235751 0.205527 0.226184 0.215322 0.240158 0.253671 0.231322 0.298456 0.279243 0.277005 0.229580 0.229113 0.313832 0.313568 0.00000 -4.22392908e-01 2.53707551e+00 1.07631198e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0736 6.4486 2.7357 7.0867 -80.3380 -119.7223 -116.7178 -22.8764 -0.6631 -7.8584 25.2547 -14.1296 -11.1251 -22.8764 -0.6631 -7.8584 -111.5877 73.4396 7.0443 -28.9214 90.8922 40.8124 -15.0985 13.2783 -5.5047 -4.7070 -5481.7693 -1908.9017 -813.7519 -435.1130 -211.6525 -224.6374 6.2115 -56.0348 7.7939 -1072.3630 -1092.1300 -448.6542 5.1598 15.7320 -21.5180 0 -1180.1528577 7.721E-9 6.97E-5 18.7762574,-10.5049921,-8.2712654,-17.0080619,-0.4929767,-5.8425608 C01 [X(C12H19N3O2S1)] -0.4223929 2.5370755 1.076312 @ -0.000107078 -0.000122450 0.000130879 0.000047112 0.000021334 -0.000192768 -0.000039808 -0.000025382 0.000007118 0.000157460 -0.000120532 0.000277947 0.000138189 0.000331133 -0.000107520 -0.000058237 -0.000018515 -0.000024636 0.000039972 0.000142710 0.000005024 -0.000171323 -0.000034563 -0.000239800 -0.000033933 0.000005262 0.000033273 0.000030091 -0.000067933 0.000039998 -0.000003859 -0.000059892 -0.000047635 -0.000052454 0.000022385 0.000014107 -0.000040014 0.000022276 -0.000013022 0.000069699 0.000011508 -0.000005665 0.000024521 -0.000052543 0.000027331 -0.000020388 0.000035151 -0.000013436 -0.000028247 0.000006106 -0.000000566 0.000081928 -0.000025302 0.000032392 0.000004303 0.000015480 0.000002015 -0.000014524 -0.000014121 -0.000036018 0.000018789 -0.000026849 0.000027718 0.000008311 0.000032022 -0.000000689 -0.000037964 0.000027480 0.000013503 -0.000015108 0.000007707 -0.000021753 0.000021392 -0.000002358 0.000037910 -0.000020822 0.000010577 0.000023659 0.000014689 0.000014615 0.000010293 0.000021986 -0.000012200 0.000004606 -0.000012025 -0.000028860 0.000017312 0.000004905 -0.000035130 -0.000015930 0.000017919 -0.000131720 -0.000013232 -0.000013460 0.000012708 -0.000004050 0.000008913 -0.000012452 -0.000020463 -0.000010318 0.000013552 0.000005010 -0.000014260 -0.000005057 -0.000003091 0.000005834 0.000052972 -0.000006486 -0.000022190 0.000010883 0.000056663 250.21229999999986 AuxInfo=1/0/N:12,9,10,11,16,17,14,15,8,18,13,7,6,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:37SO1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s4s7;s7;s7;s7;s8;s1;s13;s13;s14;s15;s6s16s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000229181 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H19N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.21229999999986 0 1 AuxInfo=1/0/N:12,9,10,11,16,17,14,15,8,18,13,7,6,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:37SO1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s4s7;s7;s7;s7;s8;s1;s13;s13;s14;s15;s6s16s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22172.inp" -scrdir="/scratch/" chk=000229181-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000099 0.097420 0.028255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.272794e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.9609519685 226 520 226 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.21229999999986 AuxInfo=1/0/N:12,9,10,11,16,17,14,15,8,18,13,7,6,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:37SO1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s4s7;s7;s7;s7;s8;s1;s13;s13;s14;s15;s6s16s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627718 0.000000 1.630959 2.850705 0.000000 2.760956 3.153122 3.973295 0.000000 1.950728 2.959604 2.766414 1.382531 0.000000 6.044029 6.734080 6.767265 6.963357 6.762646 0.000000 5.147629 5.108232 6.379971 2.450255 3.739666 8.542537 0.000000 3.997710 4.292703 5.031999 1.319066 2.340481 8.038598 1.536834 0.000000 6.003172 5.695911 7.129037 3.519049 4.687062 9.969589 1.559830 2.518762 0.000000 5.010243 4.692058 6.483926 2.729483 4.102778 7.767890 1.548780 2.545594 2.529278 0.000000 6.250523 6.452143 7.411478 3.512875 4.656248 8.836973 1.559008 2.524990 2.546323 2.532255 0.000000 4.680146 5.221540 5.284902 2.480533 2.809745 9.007842 2.653565 1.520577 3.139992 3.975965 3.145745 0.000000 1.853506 2.827770 2.856928 3.499718 2.966316 4.190791 5.721575 4.788471 6.887592 5.284853 6.553627 5.663749 0.000000 2.813861 3.097123 4.104272 3.854737 3.806489 3.728924 5.682906 5.100413 6.871153 4.884798 6.509043 6.249651 1.406777 0.000000 2.810733 4.088282 3.143997 4.426426 3.645345 3.728009 6.664571 5.616998 7.916210 6.381442 7.289339 6.258791 1.406992 2.470975 0.000000 4.120767 4.482228 5.236358 4.998759 4.984135 2.446379 6.616470 6.162219 7.913736 5.720468 7.220960 7.313204 2.415543 1.404981 2.839251 0.000000 4.118652 5.214838 4.524777 5.451153 4.862757 2.446319 7.475140 6.595607 8.834646 7.039391 7.930586 7.321369 2.416109 2.840510 1.404455 2.465297 0.000000 4.654486 5.391728 5.424682 5.707237 5.439656 1.389588 7.465115 6.847887 8.846487 6.759439 7.907704 7.808335 2.801203 2.461133 2.460570 1.428898 1.429704 0.000000 6.916183 6.497187 8.130257 4.426265 5.677314 10.480658 2.194167 3.481856 1.105785 2.759895 2.773604 4.156107 7.667311 7.487856 8.730400 8.437347 9.555160 9.434373 0.000000 5.617021 5.076074 6.727212 3.492162 4.572221 10.014476 2.207194 2.785172 1.104945 2.772246 3.516530 3.483760 6.682280 6.667866 7.812146 7.817237 8.811571 8.828269 1.790213 0.000000 6.451546 6.305508 7.385877 3.974322 4.949242 10.655243 2.227864 2.787055 1.105346 3.513585 2.820597 2.826867 7.457992 7.610697 8.380680 8.679395 9.360690 9.509210 1.784941 1.791426 0.000000 6.073921 5.633373 7.569877 3.829055 5.206016 8.426778 2.184605 3.500306 2.748491 1.106262 2.767560 4.817091 6.272323 5.726180 7.374331 6.435070 7.934710 7.523599 2.515519 3.093654 3.772694 0.000000 4.757679 4.658156 6.268256 2.680717 3.940453 6.761359 2.201365 2.817287 3.504874 1.103482 2.780664 4.268236 4.663047 4.171121 5.666086 4.840320 6.173209 5.819319 3.774775 3.797148 4.386646 1.796605 0.000000 4.497868 3.878526 6.003833 2.658971 3.936983 7.765125 2.200643 2.796371 2.791191 1.103244 3.506289 4.250655 4.958837 4.533265 6.197845 5.524269 6.952958 6.675046 3.135363 2.577587 3.816588 1.797174 1.778381 0.000000 6.692488 7.021929 7.670789 3.969781 4.920605 9.564083 2.226222 2.793430 2.817319 3.515257 1.105545 2.834127 7.140805 7.274546 7.770453 8.029962 8.481408 8.610470 3.143532 3.842139 2.640874 3.785877 3.810604 4.385905 0.000000 6.062392 6.447157 7.231099 3.480647 4.515729 7.980970 2.207268 2.793072 3.517342 2.781003 1.105164 3.488550 6.077599 6.012519 6.680856 6.565921 7.182341 7.135535 3.787152 4.377961 3.844167 3.128029 2.572226 3.796163 1.790868 0.000000 7.131385 7.168351 8.378653 4.421570 5.652118 9.409127 2.195099 3.487425 2.777186 2.762458 1.105973 4.162184 7.368158 7.156075 8.165932 7.790342 8.725699 8.559667 2.544789 3.788256 3.151432 2.536071 3.113854 3.785174 1.785045 1.790708 0.000000 5.750180 6.181502 6.373867 3.389505 3.893327 9.878606 2.732202 2.187749 2.889555 4.243885 2.880469 1.099763 6.693813 7.188470 7.294375 8.206621 8.299730 8.728167 3.773942 3.466144 2.266663 4.886638 4.668275 4.664232 2.254220 3.448763 3.769448 0.000000 4.700963 5.558698 5.131568 2.797473 2.762645 8.617043 3.391083 2.171597 4.142479 4.602381 3.566689 1.107684 5.486308 6.211838 5.840412 7.166604 6.848377 7.463940 5.104159 4.545282 3.844543 5.485644 4.651602 4.957185 3.191182 3.604454 4.650944 1.790924 0.000000 4.519591 4.990356 4.897104 2.837991 2.849531 9.477124 3.388887 2.184377 3.538987 4.606784 4.141990 1.110806 5.809565 6.517252 6.430476 7.696998 7.624054 8.205178 4.621319 3.580596 3.149297 5.477207 4.993170 4.640714 3.837744 4.555031 5.099082 1.781447 1.781715 0.000000 2.412756 3.344966 2.692257 2.093907 1.046797 7.678324 4.145594 2.645900 4.821505 4.756989 5.085591 2.602259 3.775776 4.732046 4.335312 5.945151 5.635386 6.343387 5.888873 4.637191 4.887412 5.834265 4.770311 4.547203 5.159188 5.096295 6.107339 3.684377 2.589559 2.268613 0.000000 2.924795 2.633220 4.412644 3.653676 3.887045 4.628185 5.244670 4.847221 6.291030 4.280122 6.231064 6.132360 2.172520 1.094465 3.452890 2.185962 3.934538 3.462474 6.840641 5.989362 7.119143 5.057279 3.716742 3.761840 7.065478 5.882901 6.784343 7.014949 6.288247 6.365399 4.781427 0.000000 2.921979 4.411414 2.693380 4.658353 3.609383 4.625736 6.989334 5.767669 8.172131 6.927056 7.602455 6.152773 2.174355 3.454007 1.094679 3.933523 2.183491 3.461074 9.069694 8.064411 8.507481 7.972138 6.299753 6.750595 7.942921 7.040091 8.559834 7.208501 5.632481 6.212336 4.071033 4.341696 0.000000 4.981750 5.072548 6.206106 5.605244 5.800311 2.688275 6.920706 6.694058 8.184637 5.830542 7.491750 7.960502 3.412368 2.168037 3.935278 1.096033 3.459393 2.190353 8.580673 8.094129 9.037692 6.384949 4.942778 5.641566 8.392523 6.847108 7.921368 8.785081 7.897827 8.397272 6.788176 2.519597 5.029526 0.000000 4.978987 6.189924 5.119867 6.309559 5.616126 2.687639 8.328142 7.391151 9.712864 7.989276 8.672219 7.975615 3.413309 3.936554 2.168433 3.459195 1.096059 2.190962 10.454048 9.738016 10.172782 8.886213 7.103189 7.963731 9.147566 7.869483 9.494785 8.940636 7.382761 8.280147 6.303991 5.030553 2.517103 4.366777 0.000000 6.624560 7.120910 7.493647 7.389178 7.349392 1.015927 8.775549 8.434773 10.184149 7.855906 9.054904 9.513581 4.793109 4.057123 4.556115 2.660380 3.372348 2.101079 10.602291 10.230567 10.941564 8.404402 6.840800 7.855868 9.859614 8.206888 9.521966 10.340799 9.199404 10.024070 8.309627 4.789804 5.520969 2.468435 3.701023 0.000000 6.623070 7.464661 7.157953 7.611493 7.291178 1.015957 9.249701 8.662939 10.705673 8.579397 9.464999 9.517578 4.792783 4.556793 4.055820 3.372184 2.659680 2.101110 11.252460 10.786262 11.331231 9.266168 7.561024 8.620282 10.122991 8.563842 10.078844 10.392782 9.025996 9.984099 8.155087 5.522936 4.786300 3.701646 2.467006 1.742758 0.000000 C12H19N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.21229999999986 AuxInfo=1/0/N:12,9,10,11,16,17,14,15,8,18,13,7,6,4,5,2,3,1/E:(2,3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:37SO1O1N2NNCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s4s7;s7;s7;s7;s8;s1;s13;s13;s14;s15;s6s16s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5421915 0.1992793 0.1701281 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56379 LenC2= 9879 LenP2D= 30780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.25D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1179.43295049471 -1178.99382423949 0.439126255229 -1179.42777532283 -0.433951083340 -1178.74060253482 0.687172788008 -1179.92232644490 -1.181723910086 -1179.97405716690 -0.051730721994 -1180.14406780103 -0.170010634130 -1180.14573022656 -0.001662425534 -1180.15218719059 -0.006456964027 -1180.15263933251 -0.000452141926 -1180.15268441684 -0.000045084326 -1180.15268993553 -0.000005518691 -1180.15286435007 -0.000174414542 -1180.15286381774 0.000000532337 -1180.15286488986 -0.000001072119 -1180.15286557284 -0.000000682986 -1180.15286579275 -0.000000219911 -1180.15286580327 -0.000000010516 -1180.15286580575 -0.000000002482 -1180.15286580645 -0.000000000700 -1180.15286580652 -0.000000000068 -1180.15286580649 0.000000000025 -1180.15286581 22 1.175223928766e+03 -5.700369727890e+03 1.879031981349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859088. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.23D+02 1.31D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.49D+02 3.12D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.11D-01 1.49D-01. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.95D-04 2.12D-03. 67 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.65D-08 1.63D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.66D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.58D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 521 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.747 18.253 191.000 8.737 -11.155 154.116 424.747 22.889 389.101 33.490 -35.927 347.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2515.400S Fri Jan 5 22:37:25 2018 -88.28168 -18.75631 -18.75390 -14.05059 -14.02937 -14.02862 -9.97443 -9.94533 -9.94360 -9.92863 -9.92780 -9.92160 -9.92048 -9.91976 -9.90542 -9.88598 -9.88529 -9.87145 -7.87333 -5.89330 -5.89130 -5.89043 -0.96369 -0.91695 -0.86847 -0.86296 -0.78835 -0.76843 -0.71424 -0.69684 -0.69585 -0.66186 -0.62148 -0.61722 -0.60534 -0.57901 -0.55729 -0.54186 -0.49983 -0.49639 -0.49359 -0.46304 -0.43638 -0.42820 -0.41481 -0.40924 -0.40680 -0.40094 -0.39442 -0.38504 -0.37945 -0.37710 -0.36324 -0.36079 -0.35503 -0.33868 -0.33073 -0.32622 -0.32284 -0.31423 -0.30146 -0.29394 -0.28764 -0.28406 -0.25257 -0.24437 -0.23965 -0.23153 -0.22944 -0.21957 -0.19858 -0.19390 -0.08909 -0.05976 -0.05239 -0.03089 -0.00718 0.02016 0.02728 0.04516 0.05700 0.08115 0.08898 0.09185 0.09981 0.10773 0.11576 0.11788 0.11957 0.13444 0.14160 0.14575 0.14734 0.14972 0.15321 0.16273 0.16563 0.17240 0.17439 0.18074 0.18914 0.19388 0.20685 0.20893 0.21317 0.22398 0.23431 0.23767 0.26061 0.26406 0.26795 0.27213 0.28958 0.29497 0.29643 0.30769 0.31237 0.32212 0.32646 0.33194 0.33480 0.33973 0.36002 0.36727 0.37144 0.37698 0.38355 0.38449 0.39015 0.39378 0.40411 0.40826 0.41301 0.41763 0.42736 0.43013 0.43879 0.45218 0.45897 0.47471 0.47663 0.48693 0.49314 0.50033 0.51463 0.52191 0.53621 0.55276 0.58291 0.60560 0.61096 0.61588 0.62296 0.64180 0.64601 0.65591 0.66718 0.67973 0.70802 0.71973 0.73852 0.76101 0.78229 0.79268 0.80081 0.82366 0.83510 0.85687 0.88753 0.89387 0.89934 0.91812 0.94277 0.95026 0.95685 0.96357 0.98862 1.00661 1.01891 1.03389 1.03740 1.05453 1.06904 1.07447 1.09482 1.11189 1.11925 1.14454 1.15207 1.16419 1.17553 1.19149 1.20267 1.23472 1.28272 1.28962 1.32021 1.34557 1.37752 1.38926 1.43615 1.46483 1.47939 1.57765 5.08561 5.09935 5.15638 7.41454 22.26041 22.44638 22.52056 22.55906 22.58987 22.61393 22.62931 22.63009 22.65650 22.69071 22.69761 22.76092 31.41364 31.47228 31.52313 41.44538 41.45670 191.65723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.956573 -0.523881 -0.549814 0.033462 -0.500395 -0.687690 0.197114 0.098487 -0.693869 -0.704408 -0.694139 -0.791110 -0.077931 -0.204007 -0.211911 -0.389723 -0.387330 0.512915 0.215246 0.231040 0.205781 0.194658 0.222202 0.235734 0.205513 0.226179 0.215329 0.240175 0.253688 0.231338 0.298450 0.279236 0.277011 0.229558 0.229111 0.313839 0.313571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N N C C C C C C C C C C C C 0.956573 -0.523881 -0.549814 0.033462 -0.201945 -0.060279 0.197114 0.098487 -0.041802 -0.051815 -0.047119 -0.065909 -0.077931 0.075229 0.065100 -0.160165 -0.158219 0.512915 0.00000 -4.70254401e-01 -2.44505726e+00 -1.25471233e+00 2.59747408e+02 1.82525629e+01 1.90999638e+02 8.73662139e+00 -1.11550423e+01 1.54115935e+02 -8.1732 -0.0014 0.0008 0.0013 5.2159 9.4677 16.6057 20.9827 36.8155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8851 20.3887 36.6565 51.3470 70.2402 93.8757 104.6882 129.8586 135.2446 169.0212 180.6116 189.0160 221.2450 233.3245 250.0638 260.1402 273.5644 288.9915 307.9959 341.2678 346.8784 365.9957 379.2904 399.3415 405.7781 407.6553 414.5271 421.4762 430.9770 451.8136 493.3463 522.7979 549.0465 573.0140 603.8295 623.8816 666.6355 721.5500 797.0773 801.5492 813.6764 816.5352 834.7050 845.4556 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